CID 70457077

2-amino-5-chloro-3-methoxybenzonitrile

Structural Information

Molecular Formula

C₈H₇ClN₂O

SMILES

COC1=CC(=CC(=C1N)C#N)Cl

InChI

InChI=1S/C8H7ClN2O/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-3H,11H2,1H3

InChIKey

YRVJFPHUCOEKBZ-UHFFFAOYSA-N

Compound name

2-amino-5-chloro-3-methoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 182.02469 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	183.03197	133.9
[M+Na]+	205.01391	146.8
[M+NH4]+	200.05851	139.3
[M+K]+	220.98785	137.5
[M-H]-	181.01741	129.4
[M+Na-2H]-	202.99936	138.4
[M]+	182.02414	133.9
[M]-	182.02524	133.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe